摘要
采用密度泛函理论(DFT)在B3LYP/LANL2DZ水平上对CunGa(n=1-3)二元合金小团簇各种可能的构型进行几何优化,预测了各团簇的稳定结构.并对基态结构进行了研究,计算了平均结合能、最高占据轨道能级和最低空轨道能级以及两者间的能隙.结果表明CunGa(n=1-3)团簇不易失去电子,掺杂Ga原子后使得团簇更稳定,其中Cu3Ga团簇稳定性较强,化学活性较弱.
Possible geometric structures and relative stability of CunGa（ n = 1 -3 ）clusters have been studied by using B3LYP/LANL2DZ method of density functional theory （ DFT）. For the low - lying structures of CunGa（ n = 1 -3） clusters, binding energies per atom, the highest occupied molecular orbital energy levels, lowest unoccupied molecular orbital energy levels, and the energy gaps have been analyzed. The calculated results show that the CunGa（ n = 1 -3） clusters get charge easily but lose charge difficult and doping clusters CunGa（ n = 1 -3） are more stable than the pure clusters . The Cu3 Ga is the most stable .
出处
《哈尔滨师范大学自然科学学报》
CAS
2008年第1期35-38,共4页
Natural Science Journal of Harbin Normal University
基金
黑龙江省教育厅资助项目(10551253)
黑龙江大学校资助项目
黑龙江大学青年科学基金(QL200604)
